GENERAL INFO

Title: 000266914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -460.881011510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 -0.3961 -0.9989 1.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1189 -64.9221 -52.5879 2.3244 1.9747 2.6171

JOB |

Energies

Energy Value Units
SCF Done: -460.880997087 Eh
Zero-point correction 0.173931 Eh
Thermal correction to Energy 0.185454 Eh
Thermal correction to Enthalpy 0.186398 Eh
Thermal correction to Gibbs Free Energy 0.135231 Eh
Sum of electronic and zero-point Energies -460.707066 Eh
Sum of electronic and thermal Energies -460.695543 Eh
Sum of electronic and thermal Enthalpies -460.694599 Eh
Sum of electronic and thermal Free Energies -460.745766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -0.6889 0.8346 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6568 -62.1523 -54.5847 -2.5294 2.1999 -6.1912

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